4.6 Article

Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices

Journal

RSC ADVANCES
Volume 12, Issue 31, Pages 19726-19735

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ra00867j

Keywords

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Funding

  1. Tianjin Graduate Scientific Research Innovation Project [2020YJS037]
  2. Fundamental Research Funds for the Central Universities of China [3122020080]

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The self-assembled morphologies of polyelectrolyte sparsely grafted nanoparticles can be predicted by studying the impact of different matrix chain lengths and rigidness, as well as electrostatic interactions. Understanding the mechanisms of self-assembled structure formation is crucial for designing smart polymer nanocomposites based on PE coated nanoparticles.
Self-assembled structure of polymer grafted nanoparticles is an interesting and growing subject in the field of hybrid electronics and high energy density materials. In light of this, the self-assembled morphologies of polyelectrolyte (PE) sparsely grafted nanoparticles tuned by oppositely charged matrix chains are studied using molecular dynamics simulations. Our focus is to elucidate the effect of matrix chain polymerization on modulating the stretching properties of tethered PE layers, on the self-assembled structuring of nanoparticles. Through varying the matrix chain length and stiffness as well as electrostatic interaction strength, rich phase behaviors of PE coated nanoparticles are predicted, including spherical micelle-like structures being preferred with short matrix chains and percolating network morphologies favored with long matrix chains, which is more pronounced with an enhanced matrix chain rigidness. To pinpoint the mechanisms of self-assembled structure formation, the thickness of grafted layers, the gyration radius of tethered chains, and pair correlation functions between nanoparticles are analyzed carefully. Additionally, electrostatic correlations, manifested as the bridging via matrix chains, are examined by identifying three states of matrix PE chains. Our simulation results may be useful for designing smart polymer nanocomposites based on PE coated nanoparticles.

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